#!/usr/bin/env python
#

'''
DF-MP2 natural orbitals for the allyl radical
'''
import csv
from pyscf.gto import Mole
from pyscf.scf import UHF, HF
from pyscf.tools import molden
from pyscf.mp import UMP2, MP2
from pyscf import symm, df, scf, cc
from pyscf_ccso import ccso_scu
import numpy

#utils.runcommand('xclean')
mol = Mole()
mol.atom = '''
C 0.000000  0.000000  0.000000
H 0.000000 -0.934473 -0.588078
H 0.000000  0.934473 -0.588078
O 0.000000  0.000000  1.221104
'''
mol.charge = 0
mol.basis = 'aug-cc-pvdz'
mol.symmetry = True
mol.verbose = 3
mol.build(
output = 'outtest'
)
myhf = scf.RHF(mol)
myhf.kernel()
#mycc = cc.CCSD(myhf,frozen=2)
#mycc.kernel()
#et = mycc.ccsd_t()
#print('CCSD    total energy get by pyscf', mycc.e_tot)
#print('CCSD(T) total energy get by pyscf', mycc.e_tot+et)
ccso_scu.rhf(myhf,mol,2)
